8-Methoxynaphthalene-1-ol

Details

• Internal ID: 9821947c-8ba7-4ac0-8da7-2d51621f3ea6
• Taxonomy: Benzenoids > Naphthalenes > Naphthols and derivatives
• IUPAC Name: 8-methoxynaphthalen-1-ol
• SMILES (Canonical): COC1=CC=CC2=C1C(=CC=C2)O
• SMILES (Isomeric): COC1=CC=CC2=C1C(=CC=C2)O
• InChI: InChI=1S/C11H10O2/c1-13-10-7-3-5-8-4-2-6-9(12)11(8)10/h2-7,12H,1H3
• InChI Key: NMLPABRPTHFKMQ-UHFFFAOYSA-N
• Popularity: 21 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₀O₂
• Molecular Weight: 174.20 g/mol
• Exact Mass: 174.068079557 g/mol
• Topological Polar Surface Area (TPSA): 29.50 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 2.55
• H-Bond Acceptor: 2
• H-Bond Donor: 1
• Rotatable Bonds: 1

Synonyms

• 3588-75-8
• 8-methoxynaphthalen-1-ol
• 1-methoxy-8-naphthol
• 8-methoxy-1-naphthol
• SCHEMBL3164637
• CHEMBL5220642
• AKOS022638870
• AS-47703
• F15621

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.8125	81.25%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	+	0.7143	71.43%
Subcellular localzation	Mitochondria	0.6331	63.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9608	96.08%
OATP1B3 inhibitior	+	0.9887	98.87%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.8057	80.57%
P-glycoprotein inhibitior	-	0.9539	95.39%
P-glycoprotein substrate	-	0.9567	95.67%
CYP3A4 substrate	-	0.6485	64.85%
CYP2C9 substrate	-	0.7933	79.33%
CYP2D6 substrate	+	0.4916	49.16%
CYP3A4 inhibition	-	0.8668	86.68%
CYP2C9 inhibition	-	0.8455	84.55%
CYP2C19 inhibition	+	0.6174	61.74%
CYP2D6 inhibition	-	0.9402	94.02%
CYP1A2 inhibition	+	0.9816	98.16%
CYP2C8 inhibition	-	0.7148	71.48%
CYP inhibitory promiscuity	-	0.6497	64.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6886	68.86%
Carcinogenicity (trinary)	Warning	0.4822	48.22%
Eye corrosion	-	0.9692	96.92%
Eye irritation	+	0.9960	99.60%
Skin irritation	-	0.5511	55.11%
Skin corrosion	-	0.9702	97.02%
Ames mutagenesis	+	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7224	72.24%
Micronuclear	-	0.5223	52.23%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.5945	59.45%
Respiratory toxicity	-	0.8000	80.00%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	-	0.6250	62.50%
Nephrotoxicity	+	0.7770	77.70%
Acute Oral Toxicity (c)	III	0.7105	71.05%
Estrogen receptor binding	+	0.6020	60.20%
Androgen receptor binding	-	0.7639	76.39%
Thyroid receptor binding	-	0.6253	62.53%
Glucocorticoid receptor binding	-	0.8505	85.05%
Aromatase binding	-	0.7114	71.14%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	-	0.9599	95.99%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.6600	66.00%
Fish aquatic toxicity	+	0.7921	79.21%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.26%	91.11%
CHEMBL2535	P11166	Glucose transporter	91.49%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.35%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.92%	94.00%
CHEMBL1255126	O15151	Protein Mdm4	88.43%	90.20%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.38%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	85.00%	94.75%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	83.92%	94.03%
CHEMBL2581	P07339	Cathepsin D	83.19%	98.95%

Plants that contains it

• Acacia confusa
• Erica arborea
• Erica arborea
• Garcinia atroviridis
• Isodon lihsienensis
• Phoebe clemensii

Cross-Links

• PubChem: 10866824
• NPASS: NPC202507
• LOTUS: LTS0019358
• wikiData: Q105181846